ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate

C20H28N2O7S — CID 55725920

IUPACethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(CCOC)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H28N2O7S/c1-3-29-20(24)16-21(10-13-27-2)19(23)9-6-17-4-7-18(8-5-17)30(25,26)22-11-14-28-15-12-22/h4-9H,3,10-16H2,1-2H3/b9-6+
InChIKeyZSQCDOGJPKIPPY-RMKNXTFCSA-N
MW440.52 g/mol
LogP0.76
Rot. Bonds10

About ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate

ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate (PubChem CID 55725920) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
PubChem CID55725920
Molecular FormulaC20H28N2O7S
Molecular Weight440.52 g/mol
Exact Mass440.16
IUPAC Nameethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CN(CCOC)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C20H28N2O7S/c1-3-29-20(24)16-21(10-13-27-2)19(23)9-6-17-4-7-18(8-5-17)30(25,26)22-11-14-28-15-12-22/h4-9H,3,10-16H2,1-2H3/b9-6+
InChIKeyZSQCDOGJPKIPPY-RMKNXTFCSA-N
XLogP0.76
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N-bis(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55531051
(E)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 26994510
(E)-N-(2-cyanoethyl)-N-[2-[2-cyanoethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6023993
(E)-N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 55545420
ethyl 2-[2-methoxyethyl-[2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetyl]amino]acetate
CID 55726301
[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 9340017
N-(2-hydroxyethyl)-N-(2-methoxyethyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 4064757
N-cyclopropyl-N-(3-methylpentan-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 72687589
(E)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 6218321
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3361666
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
(E)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 46591934

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate (CID 55725920) is ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate is CCOC(=O)CN(CCOC)C(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is ZSQCDOGJPKIPPY-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H28N2O7S/c1-3-29-20(24)16-21(10-13-27-2)19(23)9-6-17-4-7-18(8-5-17)30(25,26)22-11-14-28-15-12-22/h4-9H,3,10-16H2,1-2H3/b9-6+.
What are the key properties of ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate?
ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 440.52 g/mol, XLogP of 0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methoxyethyl-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 55725920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).